2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 609360
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H28N4OS/c1-18-13-21(26-8-2-7-23-26)4-3-20(18)15-24-9-10-25(22(16-24)5-11-27)14-19-6-12-28-17-19/h2-4,6-8,12-13,17,22,27H,5,9-11,14-16H2,1H3
• InChIKey: HBZBOVGZCXIWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.95
• 极化表面积: 44.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44565478
• LogD (pH = 7.4): 2.20305
• Log P: 3.295542
• 摩尔折射率: 116.6 cm^3
• 极化性: 45.090218 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7